2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid

C14H15NO5S — CID 729581

IUPAC2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)O)c2ccccc12
InChIInChI=1S/C14H15NO5S/c1-15(9-14(16)17)21(18,19)13-8-7-12(20-2)10-5-3-4-6-11(10)13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyJOQZEDOWCDROMG-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.55
Rot. Bonds5

About 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid

2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid (PubChem CID 729581) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid
PubChem CID729581
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)O)c2ccccc12
InChIInChI=1S/C14H15NO5S/c1-15(9-14(16)17)21(18,19)13-8-7-12(20-2)10-5-3-4-6-11(10)13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyJOQZEDOWCDROMG-UHFFFAOYSA-N
XLogP1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid (CID 729581) is 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid is COc1ccc(S(=O)(=O)N(C)CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
The InChIKey is JOQZEDOWCDROMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-15(9-14(16)17)21(18,19)13-8-7-12(20-2)10-5-3-4-6-11(10)13/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxynaphthalen-1-yl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 729581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).